8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one

C35H41N4O2+ — CID 159028497

About 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one

8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one (PubChem CID 159028497) has the molecular formula C35H41N4O2+ and a molecular weight of 549.74 g/mol. Its IUPAC name is 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one.

Molecular Properties

• Compound Name: 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one
• PubChem CID: 159028497
• Molecular Formula: C35H41N4O2+
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.32
• IUPAC Name: 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one
• SMILES: CN(C)CCCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C35H41N4O2/c1-36(2)23-13-12-17-29(40)18-14-24-37(3)34-25-27(26-35-38(4)32-21-10-11-22-33(32)41-35)30-19-8-9-20-31(30)39(34)28-15-6-5-7-16-28/h5-11,15-16,19-22,25-26H,12-14,17-18,23-24H2,1-4H3/q+1
• InChIKey: ZICDMDZUXXXFLQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 39.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one?

The IUPAC name of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one (CID 159028497) is 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one.

What is the SMILES notation for 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one?

The canonical SMILES for 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one is CN(C)CCCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.

What is the InChIKey of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one?

The InChIKey is ZICDMDZUXXXFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N4O2/c1-36(2)23-13-12-17-29(40)18-14-24-37(3)34-25-27(26-35-38(4)32-21-10-11-22-33(32)41-35)30-19-8-9-20-31(30)39(34)28-15-6-5-7-16-28/h5-11,15-16,19-22,25-26H,12-14,17-18,23-24H2,1-4H3/q+1.

What are the key properties of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one?

8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one has a molecular weight of 549.74 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one is sourced from PubChem (CID 159028497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).